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ID: ALA4291043
Max Phase: Preclinical
Molecular Formula: C17H11BrF3N3S
Molecular Weight: 426.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1ccc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)cc1
Standard InChI: InChI=1S/C17H11BrF3N3S/c18-14-7-3-12(4-8-14)15-10-25-16(23-15)24-22-9-11-1-5-13(6-2-11)17(19,20)21/h1-10H,(H,23,24)/b22-9+
Standard InChI Key: LXMVVMHYRNMXPR-LSFURLLWSA-N
Associated Targets(Human)
NCI-H292 733 Activities
HEp-2 3859 Activities
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HT-29 80576 Activities
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HL-60 67320 Activities
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K562 73714 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 426.26 | Molecular Weight (Monoisotopic): 424.9809 | AlogP: 6.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.28 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.76 | CX Basic pKa: 4.42 | CX LogP: 6.82 | CX LogD: 6.82 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.41 | Np Likeness Score: -2.08 |
References
| 1. de Santana TI, Barbosa MO, Gomes PATM, da Cruz ACN, da Silva TG, Leite ACL.. (2018) Synthesis, anticancer activity and mechanism of action of new thiazole derivatives., 144 [PMID:29329071] [10.1016/j.ejmech.2017.12.040] |
Source
Source(1):